Hi!
I am running explicit solvent simulations with the CHARMM force field
implemented in gromacs 4.6.3. For VDW I have been using:
rlist = 1.0
vdw-type = Cut-off
rvdw = 1.0
in conjunction with PME and rcoulomb=1 for electrostatics.
I wonder whether it would be more accurate to use instead a switching
function for VDW between 0.8 and 1.0 and a larger rlist:
rlist = 1.2
vdw-type = Switch
rvdw_switch = 0.8
rvdw = 1.0
My question is: does switching between 0.8 and 1.0 generate less artifacts
than abrupt truncation at 1.0 nm for VDW?
Thanks!
Gianluca
-----------------------------------------------------
Gianluca Interlandi, PhD gianl...@u.washington.edu
http://artemide.bioeng.washington.edu/
Research Scientist at the Department of Bioengineering
at the University of Washington, Seattle WA U.S.A.
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